Cannot spot error in namd config file

From: Claw Isthelaw (clawisthelaw_at_hotmail.com)
Date: Thu Jun 26 2008 - 10:41:53 CDT

Dear NAMD Community,
I'm trying to equilibrate a solvated protein using periodic boundaries. I cannot spot the error in the config file, but it keeps crashing with:

        ------------ Processor 0 Exiting: Called CmiAbort ------------
        Reason: FATAL ERROR: ERROR(S) IN THE CONFIGURATION FILE
        Charm++ fatal error:
        FATAL ERROR: ERROR(S) IN THE CONFIGURATION FILE
        Abort trap

The config file is below. Most of it seems fine, since I've been using that format to minimize proteins. However, whenever I set the DYNAMICS OUTPUT and/or the EQUILIBRATION switch(es) to 1 (on), it crashes with the above error. So I think the error is inside the DYNAMICS OUTPUT section. Does anyone see anything obvious?

Thanks,
Jeff Tibbitt

#################
# NAMD Input File
#################

# FILES
structure titin_ustate_box.psf
coordinates titin_ustate_box_min.pdb
outputname titin_ustate_box_equi
binaryoutput on
paraTypeCharmm on
parameters $env(TOPPAR)/par_all27_prot_na.prm
temperature 58

# FORCE FIELD
if {1} {
  exclude scaled1-4
  1-4scaling 1.0
  switching on
  switchdist 10.0
  cutoff 12.0
  pairlistdist 13.5
  margin 0.0
  stepspercycle 10
}

# PERIODIC BOUNDARY CONDITIONS
if {1} {
  cellBasisVector1 177.43800354 0 0
  cellBasisVector3 0 111.849998474 0
  cellBasisVector2 0 0 234.277000428
  cellOrigin 29.0831623077 -14.7965936661 88.4502029419
  wrapAll on

  # PME (for full-system periodic electrostatics)
  PME yes
  PMEGridSpacing 1.0
}

# CONSTRAINTS
if {1} {
  constraints on
  consref titin_ustate_box_min.pdb
  conskfile titin_ustate_box_min.pdb
  conskcol O
  constraintScaling 0.95
}

# DYNAMICS PARAMETERS
if {1} {
  timestep 2.0
  rigidBonds all
  outputEnergies 20
}

# DYNAMICS OUTPUT
if {1} {
  restartname titin_ustate_box_equi
  restartfreq 50
  binaryrestart yes
  DCDfreq 100
  DCDfile titin_ustate_box_equi.dcd
  outputEnergies 100
  outputPressure 100
}

# EQUILIBRATION (OR SIMULATED ANNEALING) DYNAMICS EXECUTION
if {0} {
  reassignFreq 100
  for { set TEMP 58 } { $TEMP <= 298 } { incr TEMP 30 } {
    reassignTemp $TEMP
    run 100
  }
}

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